|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.18 |
-1 |
-9.91 |
1 |
5 |
0 |
54 |
241.316 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.18 |
1.27 |
-41.05 |
2 |
5 |
1 |
56 |
242.324 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.51 |
0.08 |
-9.53 |
1 |
5 |
0 |
54 |
255.343 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.51 |
2.48 |
-39.22 |
2 |
5 |
1 |
56 |
256.351 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.51 |
0.08 |
-9.51 |
1 |
5 |
0 |
54 |
255.343 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.51 |
2.48 |
-39.16 |
2 |
5 |
1 |
56 |
256.351 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.12 |
3.48 |
-12.74 |
0 |
6 |
0 |
69 |
294.38 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
-0.12 |
5.76 |
-51.3 |
1 |
6 |
1 |
71 |
295.388 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.99 |
0.41 |
-8.86 |
1 |
5 |
0 |
54 |
269.37 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.99 |
2.39 |
-35.79 |
2 |
5 |
1 |
56 |
270.378 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.82 |
1.87 |
-9.7 |
1 |
5 |
0 |
54 |
297.424 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
3.78 |
-38.26 |
2 |
5 |
1 |
56 |
298.432 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.82 |
1.87 |
-9.67 |
1 |
5 |
0 |
54 |
297.424 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
4.58 |
-38.93 |
2 |
5 |
1 |
56 |
298.432 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-0.11 |
-0.27 |
-9.49 |
1 |
5 |
0 |
54 |
255.343 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-0.11 |
2 |
-40.64 |
2 |
5 |
1 |
56 |
256.351 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.70 |
0.93 |
-8.63 |
1 |
5 |
0 |
54 |
283.397 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.70 |
3.09 |
-35.28 |
2 |
5 |
1 |
56 |
284.405 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.00 |
2.62 |
-9.02 |
1 |
5 |
0 |
54 |
297.424 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.00 |
4.55 |
-37.47 |
2 |
5 |
1 |
56 |
298.432 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.00 |
1.51 |
-8.15 |
1 |
5 |
0 |
54 |
297.424 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.00 |
4.57 |
-37.54 |
2 |
5 |
1 |
56 |
298.432 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.22 |
0.5 |
-8.73 |
1 |
5 |
0 |
54 |
269.37 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
2.63 |
-37.14 |
2 |
5 |
1 |
56 |
270.378 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.22 |
0.57 |
-8.78 |
1 |
5 |
0 |
54 |
269.37 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
2.59 |
-37.46 |
2 |
5 |
1 |
56 |
270.378 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.62 |
1.22 |
-9.41 |
1 |
5 |
0 |
54 |
283.397 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.62 |
3.5 |
-40.99 |
2 |
5 |
1 |
56 |
284.405 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.62 |
1.51 |
-9.11 |
1 |
5 |
0 |
54 |
283.397 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.62 |
3.47 |
-40.36 |
2 |
5 |
1 |
56 |
284.405 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.62 |
1.51 |
-9.16 |
1 |
5 |
0 |
54 |
283.397 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.62 |
3.46 |
-40.46 |
2 |
5 |
1 |
56 |
284.405 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.20 |
2.76 |
-8.54 |
1 |
5 |
0 |
54 |
297.424 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.20 |
4.48 |
-34.23 |
2 |
5 |
1 |
56 |
298.432 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.20 |
1.63 |
-8.44 |
1 |
5 |
0 |
54 |
297.424 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.20 |
3.57 |
-35.11 |
2 |
5 |
1 |
56 |
298.432 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.22 |
0.85 |
-9.39 |
1 |
5 |
0 |
54 |
269.37 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
3.23 |
-38.54 |
2 |
5 |
1 |
56 |
270.378 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.22 |
0.81 |
-9.25 |
1 |
5 |
0 |
54 |
269.37 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.22 |
3.21 |
-38.67 |
2 |
5 |
1 |
56 |
270.378 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.95 |
1.96 |
-8.82 |
1 |
5 |
0 |
54 |
297.424 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.95 |
4.12 |
-36.99 |
2 |
5 |
1 |
56 |
298.432 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.95 |
2.04 |
-8.68 |
1 |
5 |
0 |
54 |
297.424 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.95 |
4.08 |
-37.33 |
2 |
5 |
1 |
56 |
298.432 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.95 |
2.27 |
-8.26 |
1 |
5 |
0 |
54 |
297.424 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.95 |
4.09 |
-36.42 |
2 |
5 |
1 |
56 |
298.432 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
0.95 |
2.34 |
-8.42 |
1 |
5 |
0 |
54 |
297.424 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.95 |
4.05 |
-36.84 |
2 |
5 |
1 |
56 |
298.432 |
4 |
↓
|
|